5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid

C26H30N4O5 — CID 173399094

IUPAC5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1=C(C)NOCCN(C)Cc1ccccc1
InChIInChI=1S/C26H30N4O5/c1-17-23(19(3)28-35-14-13-29(4)16-20-9-6-5-7-10-20)25(24(26(31)32)18(2)27-17)21-11-8-12-22(15-21)30(33)34/h5-12,15,25,28H,13-14,16H2,1-4H3,(H,31,32)
InChIKeyCPBBHAJVRVIMKU-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.44
Rot. Bonds10

About 5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid

5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid (PubChem CID 173399094) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
PubChem CID173399094
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1=C(C)NOCCN(C)Cc1ccccc1
InChIInChI=1S/C26H30N4O5/c1-17-23(19(3)28-35-14-13-29(4)16-20-9-6-5-7-10-20)25(24(26(31)32)18(2)27-17)21-11-8-12-22(15-21)30(33)34/h5-12,15,25,28H,13-14,16H2,1-4H3,(H,31,32)
InChIKeyCPBBHAJVRVIMKU-UHFFFAOYSA-N
XLogP4.44
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
CID 53390765
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;ethyl acetate;hydrochloride
CID 175544551
bis[2-[benzyl(trideuteriomethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 169444660
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167
5-O-[2-[benzyl(trideuterio(113C)methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 131709073
5-O-[2-[benzyl(trideuteriomethyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 71750994
5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride
CID 21154319
[5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70570479
5-O-[2-[benzyl(methyl)amino]-1-pyridin-4-ylethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54287687
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-(2-propoxyethyl) 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3069847
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
2-[benzyl(methyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 11757713

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid (CID 173399094) is 5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1=C(C)NOCCN(C)Cc1ccccc1.
What is the InChIKey of 5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is CPBBHAJVRVIMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-17-23(19(3)28-35-14-13-29(4)16-20-9-6-5-7-10-20)25(24(26(31)32)18(2)27-17)21-11-8-12-22(15-21)30(33)34/h5-12,15,25,28H,13-14,16H2,1-4H3,(H,31,32).
What are the key properties of 5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid?
5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[benzyl(methyl)amino]ethoxyamino]ethylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 173399094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).